MMsINC Database Search


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MMsINC code: MMs02371406

Type: Neutral
Formula: C₁₅H₁₈N+

SMILES:

[NH3+]C(CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H17N/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4113 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -3.05655	SlogP: 2.69787	Reactive groups: 0

Topological Properties
Globularity: 0.128353	Sterimol/B1: 2.57158	Sterimol/B2: 3.56405	Sterimol/B3: 3.84557
Sterimol/B4: 5.35181	Sterimol/L: 14.4595

Surface and Volume Properties
Accessible surface: 474.33	Positive charged surface: 299.819	Negative charged surface: 174.511	Volume: 241.125
Hydrophobic surface: 417.3	Hydrophilic surface: 57.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02371407
NCID-ZINC01848523